3-[1-[2-(4-methylanilino)-2-oxoethyl]tetrazol-5-yl]propanoic acid

C13H15N5O3 — CID 84758832

IUPAC3-[1-[2-(4-methylanilino)-2-oxoethyl]tetrazol-5-yl]propanoic acid
SMILESCc1ccc(NC(=O)Cn2nnnc2CCC(=O)O)cc1
InChIInChI=1S/C13H15N5O3/c1-9-2-4-10(5-3-9)14-12(19)8-18-11(15-16-17-18)6-7-13(20)21/h2-5H,6-8H2,1H3,(H,14,19)(H,20,21)
InChIKeyXXHMKHOUNYRXJM-UHFFFAOYSA-N
MW289.30 g/mol
LogP0.64
Rot. Bonds6

About 3-[1-[2-(4-methylanilino)-2-oxoethyl]tetrazol-5-yl]propanoic acid

3-[1-[2-(4-methylanilino)-2-oxoethyl]tetrazol-5-yl]propanoic acid (PubChem CID 84758832) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is 3-[1-[2-(4-methylanilino)-2-oxoethyl]tetrazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-(4-methylanilino)-2-oxoethyl]tetrazol-5-yl]propanoic acid
PubChem CID84758832
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC Name3-[1-[2-(4-methylanilino)-2-oxoethyl]tetrazol-5-yl]propanoic acid
SMILESCc1ccc(NC(=O)Cn2nnnc2CCC(=O)O)cc1
InChIInChI=1S/C13H15N5O3/c1-9-2-4-10(5-3-9)14-12(19)8-18-11(15-16-17-18)6-7-13(20)21/h2-5H,6-8H2,1H3,(H,14,19)(H,20,21)
InChIKeyXXHMKHOUNYRXJM-UHFFFAOYSA-N
XLogP0.64
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-[2-oxo-2-(pyridin-2-ylamino)ethyl]tetrazol-5-yl]propanoic acid
CID 84758880
3-[1-(2-methylprop-2-enyl)tetrazol-5-yl]propanoic acid
CID 84758869
5-amino-1-[2-(4-methylanilino)-2-oxoethyl]-N-(4-methylphenyl)triazole-4-carboxamide
CID 2135667
3-[1-(2-hydroxyethyl)tetrazol-5-yl]propanoic acid
CID 84758866
5-amino-1-[2-(4-methylanilino)-2-oxoethyl]-N-phenyltriazole-4-carboxamide
CID 22423731
2-(5-aminotetrazol-1-yl)-N-(4-fluorophenyl)acetamide
CID 829145
3-(1-octadecyltetrazol-5-yl)propanoic acid
CID 162532467
3-[1-(2-fluoro-2-methylpropyl)tetrazol-5-yl]propanoic acid
CID 84681639
2-[5-(4-methylphenyl)tetrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 9421161
2-(3,5-dibromopyrazol-1-yl)-N-(4-methylphenyl)acetamide
CID 114692612
2-hydroxy-4-[[2-(5-methyltetrazol-1-yl)acetyl]amino]benzoic acid
CID 175080634
N-[4-(2-hydroxyethyl)phenyl]-2-(5-propan-2-yltetrazol-1-yl)acetamide
CID 111612090

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(4-methylanilino)-2-oxoethyl]tetrazol-5-yl]propanoic acid?
The IUPAC name of 3-[1-[2-(4-methylanilino)-2-oxoethyl]tetrazol-5-yl]propanoic acid (CID 84758832) is 3-[1-[2-(4-methylanilino)-2-oxoethyl]tetrazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-(4-methylanilino)-2-oxoethyl]tetrazol-5-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-(4-methylanilino)-2-oxoethyl]tetrazol-5-yl]propanoic acid is Cc1ccc(NC(=O)Cn2nnnc2CCC(=O)O)cc1.
What is the InChIKey of 3-[1-[2-(4-methylanilino)-2-oxoethyl]tetrazol-5-yl]propanoic acid?
The InChIKey is XXHMKHOUNYRXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-9-2-4-10(5-3-9)14-12(19)8-18-11(15-16-17-18)6-7-13(20)21/h2-5H,6-8H2,1H3,(H,14,19)(H,20,21).
What are the key properties of 3-[1-[2-(4-methylanilino)-2-oxoethyl]tetrazol-5-yl]propanoic acid?
3-[1-[2-(4-methylanilino)-2-oxoethyl]tetrazol-5-yl]propanoic acid has a molecular weight of 289.30 g/mol, XLogP of 0.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(4-methylanilino)-2-oxoethyl]tetrazol-5-yl]propanoic acid is sourced from PubChem (CID 84758832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).